m-Tolyl isocyanate (621-29-4)

The IUPAC name of m-Tolyl isocyanate is 1-isocyanato-3-methylbenzene. With the CAS registry number 621-29-4, it is also named sa Benzene, 1-isocyanato-3-methyl-. It is clear colorless to pale yellow liquid which is sensitive to moisture. Additionally, this chemical should be sealed in the container which is fulled with inert gas.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.04; (4)ACD/LogD (pH 7.4): 3.04; (5)ACD/BCF (pH 5.5): 120.81; (6)ACD/BCF (pH 7.4): 120.81; (7)ACD/KOC (pH 5.5): 1076.42; (8)ACD/KOC (pH 7.4): 1076.42; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.518; (13)Molar Refractivity: 40.58 cm³; (14)Molar Volume: 133.7 cm³; (15)Polarizability: 16.08×10^-24 cm³; (16)Surface Tension: 35.4 dyne/cm; (17)Enthalpy of Vaporization: 43.34 kJ/mol; (18)Vapour Pressure: 0.383 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 133.052764; (21)MonoIsotopic Mass: 133.052764; (22)Topological Polar Surface Area: 29.4; (23)Heavy Atom Count: 10; (24)Complexity: 149.

Preparation of m-Tolyl isocyanate: It can be obtained by1-methyl-3-nitro-benzene and carbon monoxide. This reaction needs reagent PyHCl and solvent chlorobenzene at temperature of 205 °C and pressure of 50. The reaction time is 40 min. 

Uses of m-Tolyl isocyanate: It is used as intermediate in the production of medicine and pesticide. And it also can react with piperazine to get piperazine-1,4-dicarboxylic acid bis-(m-tolyl-amide). This reaction needs reagent acetone by heating The reaction time is 1 hour. The yield is 98%.  

When you are using this chemical, please be cautious about it as the following:
It is very toxic by inhalation, so people should not breathe vapour. It is also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) 

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C=N\c1cccc(c1)C
2. InChI:InChI=1/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3